Information card for entry 4024011

Structure parameters

• Common name: locked diselenide
• Formula: C13 H17 N O3 S Se2
• Calculated formula: C13 H17 N O3 S Se2
• SMILES: [Se]1[Se][C@@H]2C[C@H]1[C@@H](NS(=O)(=O)c1ccc(cc1)C)C[C@H]2O.[Se]1[Se][C@H]2C[C@@H]1[C@H](NS(=O)(=O)c1ccc(cc1)C)C[C@@H]2O
• Title of publication: Conformationally Locked Bridged Bicyclic Diselenides: Synthesis, Structure, Se···O Interaction, and Theoretical Studies
• Authors of publication: Devarajulu Sureshkumar; Venkataraman Ganesh; Srinivasan Chandrasekaran
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5313 - 5319
• a: 6.433 ± 0.002 Å
• b: 10.485 ± 0.004 Å
• c: 11.844 ± 0.004 Å
• α: 99.779 ± 0.006°
• β: 99.509 ± 0.006°
• γ: 97.079 ± 0.006°
• Cell volume: 767 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No